2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine

C17H20N6O — CID 66970494

IUPAC2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine
SMILESC[C@@H]1COCC[C@@H]1Nc1nc(-n2cnc3ccccc32)ncc1N
InChIInChI=1S/C17H20N6O/c1-11-9-24-7-6-13(11)21-16-12(18)8-19-17(22-16)23-10-20-14-4-2-3-5-15(14)23/h2-5,8,10-11,13H,6-7,9,18H2,1H3,(H,19,21,22)/t11-,13+/m1/s1
InChIKeyNHAHPTLJXXWVRJ-YPMHNXCESA-N
MW324.39 g/mol
LogP2.23
Rot. Bonds3

About 2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine

2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine (PubChem CID 66970494) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine
PubChem CID66970494
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine
SMILESC[C@@H]1COCC[C@@H]1Nc1nc(-n2cnc3ccccc32)ncc1N
InChIInChI=1S/C17H20N6O/c1-11-9-24-7-6-13(11)21-16-12(18)8-19-17(22-16)23-10-20-14-4-2-3-5-15(14)23/h2-5,8,10-11,13H,6-7,9,18H2,1H3,(H,19,21,22)/t11-,13+/m1/s1
InChIKeyNHAHPTLJXXWVRJ-YPMHNXCESA-N
XLogP2.23
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine?
The IUPAC name of 2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine (CID 66970494) is 2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine.
What is the SMILES notation for 2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine is C[C@@H]1COCC[C@@H]1Nc1nc(-n2cnc3ccccc32)ncc1N.
What is the InChIKey of 2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine?
The InChIKey is NHAHPTLJXXWVRJ-YPMHNXCESA-N. The full InChI is InChI=1S/C17H20N6O/c1-11-9-24-7-6-13(11)21-16-12(18)8-19-17(22-16)23-10-20-14-4-2-3-5-15(14)23/h2-5,8,10-11,13H,6-7,9,18H2,1H3,(H,19,21,22)/t11-,13+/m1/s1.
What are the key properties of 2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine?
2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine has a molecular weight of 324.39 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine is sourced from PubChem (CID 66970494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).